2-[4-[4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N,N-dimethylacetamide

C30H27F2N3O2 — CID 155883767

IUPAC2-[4-[4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1ccc(-c2ccc(C(=O)N3C4CCC3CC4)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C30H27F2N3O2/c1-34(2)29(36)14-18-3-11-25(28(32)13-18)24-12-6-20(30(37)35-22-7-8-23(35)10-9-22)15-26(24)19-4-5-21(17-33)27(31)16-19/h3-6,11-13,15-16,22-23H,7-10,14H2,1-2H3
InChIKeyGKSJVTWQQUGANU-UHFFFAOYSA-N
MW499.56 g/mol
LogP5.57
Rot. Bonds5

About 2-[4-[4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N,N-dimethylacetamide

2-[4-[4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N,N-dimethylacetamide (PubChem CID 155883767) has the molecular formula C30H27F2N3O2 and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-[4-[4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N,N-dimethylacetamide
PubChem CID155883767
Molecular FormulaC30H27F2N3O2
Molecular Weight499.56 g/mol
Exact Mass499.21
IUPAC Name2-[4-[4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1ccc(-c2ccc(C(=O)N3C4CCC3CC4)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C30H27F2N3O2/c1-34(2)29(36)14-18-3-11-25(28(32)13-18)24-12-6-20(30(37)35-22-7-8-23(35)10-9-22)15-26(24)19-4-5-21(17-33)27(31)16-19/h3-6,11-13,15-16,22-23H,7-10,14H2,1-2H3
InChIKeyGKSJVTWQQUGANU-UHFFFAOYSA-N
XLogP5.57
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N,N-dimethylacetamide (CID 155883767) is 2-[4-[4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1ccc(-c2ccc(C(=O)N3C4CCC3CC4)cc2-c2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of 2-[4-[4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N,N-dimethylacetamide?
The InChIKey is GKSJVTWQQUGANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O2/c1-34(2)29(36)14-18-3-11-25(28(32)13-18)24-12-6-20(30(37)35-22-7-8-23(35)10-9-22)15-26(24)19-4-5-21(17-33)27(31)16-19/h3-6,11-13,15-16,22-23H,7-10,14H2,1-2H3.
What are the key properties of 2-[4-[4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N,N-dimethylacetamide?
2-[4-[4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N,N-dimethylacetamide has a molecular weight of 499.56 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N,N-dimethylacetamide is sourced from PubChem (CID 155883767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).